Pt-doped boron carbide monolayer nanosheet as a work function-type sensor for ibuprofen drug: quantum chemical study

Abstract

Through density functional theory (DFT), the sensitivity of the Pt-doped and the pristine BC3 nanosheets to ibuprofen (IBP) was scrutinized. The IBP drug does not impact the electronic properties evaluated for the pristine BC3. However, its sensitivity and reactivity are increased to the IBP drug to a great extent after doping it by Pt. Unlike the pristine BC3, the adsorption of the IBP drug decreases the HOMO-LUMO gap associated with the Pt-doped BC3 sheet from 1.29 to 1.04 eV, which improves the electrical conductivity. In addition, the adsorption of the IBP drug will mainly impact the work function of the Pt-doped BC3 sheet, which in turn modifies the electron emission current from its sheet. This verifies that the Pt-doped BC3 sheet can be utilized as a work-function-type sensor to detect the IBP drug. For desorption of the IBP drug, the recovery time of the Pt-BC3 nanosheet is short, i.e., 5.65 ms, which is another advantage of this sheet.